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PUBCHEM-ZINC06565876

 MMsINC code: MMs03801018
Type: Neutral
Formula: C26H17N3O2
SMILES:   O\1c2c(C=C(/C/1=N\c1ccc(O)cc1)c1[nH]c3c(n1)cccc3)c1c(cc2)ccc
c1
InChI:   InChI=1/C26H17N3O2/c30-18-12-10-17(11-13-18)27-26-21(25-28-22-7-3-4-8-23(22)29-25)15-20-19-6-2-1-5-16(19)9-14-24(20)31-26/h1-15,30H,(H,28,29)/b27-26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.441 g/mol  logS: -8.23457  SlogP: 6.0849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402872  Sterimol/B1: 3.14279  Sterimol/B2: 3.36206  Sterimol/B3: 3.72394
  Sterimol/B4: 12.208  Sterimol/L: 16.8272 
 
 Surface and Volume Properties
  Accessible surface: 672.014  Positive charged surface: 364.997  Negative charged surface: 295.946  Volume: 383
  Hydrophobic surface: 584.077  Hydrophilic surface: 87.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.